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# This journal is © The Royal Society of Chemistry 2014

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# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
(R)-1-benzyl-3-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)indolin-2-one
_chemical_name_common            ?
_chemical_melting_point          '109-110 '
_chemical_formula_moiety         'C23 H21 N O5'
_chemical_formula_sum            'C23 H21 N O5'
_chemical_formula_weight         391.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.4183(14)
_cell_length_b                   12.2957(19)
_cell_length_c                   9.3671(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.016(6)
_cell_angle_gamma                90.00
_cell_volume                     962.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6247
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      28.01

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             412
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6200
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
'SADABS-2014/2 - Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9627
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         28.02
_reflns_number_total             4507
_reflns_number_gt                4347
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Sir-97 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0484P)²+0.1695P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_chemical_absolute_configuration unk
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(7)
_refine_ls_number_reflns         4507
_refine_ls_number_parameters     270
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.54410(19) 0.35424(16) 1.33434(16) 0.0240(3) Uani 1 1 d . . .
H1A H -0.6530 0.3681 1.3566 0.036 Uiso 1 1 calc R . .
H1B H -0.4669 0.3880 1.4079 0.036 Uiso 1 1 calc R . .
H1C H -0.5251 0.2756 1.3328 0.036 Uiso 1 1 calc R . .
C2 C -0.37827(16) 0.39438(13) 1.15244(15) 0.0148(3) Uani 1 1 d . . .
C3 C -0.37069(16) 0.43323(12) 1.01256(15) 0.0142(3) Uani 1 1 d . . .
C4 C -0.22563(16) 0.43485(12) 0.95832(15) 0.0132(3) Uani 1 1 d . . .
H4 H -0.2205 0.4623 0.8642 0.016 Uiso 1 1 calc R . .
C5 C -0.08533(16) 0.39671(12) 1.03935(14) 0.0115(2) Uani 1 1 d . . .
C6 C 0.07730(16) 0.40644(12) 0.98360(14) 0.0119(3) Uani 1 1 d . . .
C7 C 0.14560(16) 0.28982(12) 0.96873(15) 0.0135(3) Uani 1 1 d . . .
C8 C 0.19483(17) 0.16321(13) 0.77145(16) 0.0168(3) Uani 1 1 d . . .
H8A H 0.1241 0.1448 0.6824 0.020 Uiso 1 1 calc R . .
H8B H 0.1828 0.1055 0.8430 0.020 Uiso 1 1 calc R . .
C9 C 0.36609(18) 0.16501(12) 0.73917(16) 0.0165(3) Uani 1 1 d . . .
C10 C 0.48890(19) 0.19231(14) 0.84670(18) 0.0227(3) Uani 1 1 d . . .
H10 H 0.4640 0.2123 0.9394 0.027 Uiso 1 1 calc R . .
C11 C 0.6470(2) 0.19060(15) 0.8196(2) 0.0293(4) Uani 1 1 d . . .
H11 H 0.7301 0.2092 0.8935 0.035 Uiso 1 1 calc R . .
C12 C 0.6835(2) 0.16177(16) 0.6847(2) 0.0318(4) Uani 1 1 d . . .
H12 H 0.7919 0.1608 0.6658 0.038 Uiso 1 1 calc R . .
C13 C -0.5094(2) 0.51073(18) 0.80007(18) 0.0303(4) Uani 1 1 d . . .
H13A H -0.6169 0.5344 0.7602 0.045 Uiso 1 1 calc R . .
H13B H -0.4717 0.4547 0.7379 0.045 Uiso 1 1 calc R . .
H13C H -0.4362 0.5730 0.8055 0.045 Uiso 1 1 calc R . .
C14 C -0.09580(16) 0.35454(12) 1.17653(14) 0.0129(3) Uani 1 1 d . . .
C15 C -0.24200(17) 0.35441(13) 1.23275(14) 0.0149(3) Uani 1 1 d . . .
H15 H -0.2479 0.3267 1.3266 0.018 Uiso 1 1 calc R . .
C16 C 0.06986(15) 0.44607(12) 0.83041(14) 0.0132(3) Uani 1 1 d . . .
C17 C 0.10585(16) 0.36083(12) 0.74217(15) 0.0133(3) Uani 1 1 d . . .
C18 C 0.4041(2) 0.13572(15) 0.60355(17) 0.0252(4) Uani 1 1 d . . .
H18 H 0.3216 0.1168 0.5293 0.030 Uiso 1 1 calc R . .
C19 C 0.5629(2) 0.13434(17) 0.5772(2) 0.0336(4) Uani 1 1 d . . .
H19 H 0.5887 0.1144 0.4848 0.040 Uiso 1 1 calc R . .
C20 C 0.10773(17) 0.37290(12) 0.59565(15) 0.0168(3) Uani 1 1 d . . .
H20 H 0.1307 0.3134 0.5368 0.020 Uiso 1 1 calc R . .
C21 C 0.07434(18) 0.47628(13) 0.53787(15) 0.0186(3) Uani 1 1 d . . .
H21 H 0.0728 0.4873 0.4373 0.022 Uiso 1 1 calc R . .
C22 C 0.04323(18) 0.56343(13) 0.62509(16) 0.0182(3) Uani 1 1 d . . .
H22 H 0.0241 0.6336 0.5840 0.022 Uiso 1 1 calc R . .
C23 C 0.03981(17) 0.54857(13) 0.77311(15) 0.0156(3) Uani 1 1 d . . .
H23 H 0.0173 0.6077 0.8327 0.019 Uiso 1 1 calc R . .
N1 N 0.14378(14) 0.26685(10) 0.82684(13) 0.0142(2) Uani 1 1 d . . .
O1 O -0.52546(12) 0.39919(10) 1.19726(11) 0.0198(2) Uani 1 1 d . . .
O2 O -0.51422(12) 0.46722(10) 0.94073(11) 0.0190(2) Uani 1 1 d . . .
O3 O 0.03056(12) 0.31339(9) 1.26573(11) 0.0155(2) Uani 1 1 d . . .
H3A H 0.103(2) 0.2956(18) 1.214(2) 0.019 Uiso 1 1 d . . .
O4 O 0.17299(12) 0.47060(9) 1.08535(11) 0.0155(2) Uani 1 1 d . . .
H4A H 0.265(3) 0.4614(17) 1.070(2) 0.019 Uiso 1 1 d . . .
O5 O 0.19277(12) 0.22851(9) 1.06823(11) 0.0173(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.4241(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.3573(16) . ?
C2 C15 1.383(2) . ?
C2 C3 1.4033(19) . ?
C3 O2 1.3744(17) . ?
C3 C4 1.3789(18) . ?
C4 C5 1.4043(19) . ?
C4 H4 0.9500 . ?
C5 C14 1.3984(18) . ?
C5 C6 1.5284(17) . ?
C6 O4 1.4114(17) . ?
C6 C16 1.5094(19) . ?
C6 C7 1.557(2) . ?
C7 O5 1.2265(18) . ?
C7 N1 1.3570(18) . ?
C8 N1 1.4601(18) . ?
C8 C9 1.509(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.393(2) . ?
C9 C18 1.395(2) . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C19 1.382(3) . ?
C12 H12 0.9500 . ?
C13 O2 1.4272(18) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O3 1.3670(17) . ?
C14 C15 1.3966(19) . ?
C15 H15 0.9500 . ?
C16 C23 1.381(2) . ?
C16 C17 1.391(2) . ?
C17 C20 1.3824(19) . ?
C17 N1 1.4158(18) . ?
C18 C19 1.388(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.397(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
O3 H3A 0.86(2) . ?
O4 H4A 0.81(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C15 125.11(12) . . ?
O1 C2 C3 114.92(12) . . ?
C15 C2 C3 119.97(12) . . ?
O2 C3 C4 125.48(12) . . ?
O2 C3 C2 115.03(12) . . ?
C4 C3 C2 119.49(12) . . ?
C3 C4 C5 121.35(12) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C14 C5 C4 118.50(12) . . ?
C14 C5 C6 120.17(11) . . ?
C4 C5 C6 121.24(12) . . ?
O4 C6 C16 114.55(12) . . ?
O4 C6 C5 105.91(10) . . ?
C16 C6 C5 114.53(11) . . ?
O4 C6 C7 112.87(11) . . ?
C16 C6 C7 100.67(11) . . ?
C5 C6 C7 108.32(11) . . ?
O5 C7 N1 125.47(14) . . ?
O5 C7 C6 125.92(13) . . ?
N1 C7 C6 108.61(12) . . ?
N1 C8 C9 112.85(12) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C18 119.20(14) . . ?
C10 C9 C8 120.09(13) . . ?
C18 C9 C8 120.66(14) . . ?
C11 C10 C9 120.56(15) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.85(17) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C19 C12 C11 120.14(16) . . ?
C19 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 C15 115.14(12) . . ?
O3 C14 C5 124.56(12) . . ?
C15 C14 C5 120.29(12) . . ?
C2 C15 C14 120.34(12) . . ?
C2 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C23 C16 C17 119.97(13) . . ?
C23 C16 C6 130.43(13) . . ?
C17 C16 C6 109.57(12) . . ?
C20 C17 C16 122.60(14) . . ?
C20 C17 N1 127.93(13) . . ?
C16 C17 N1 109.43(12) . . ?
C19 C18 C9 119.86(16) . . ?
C19 C18 H18 120.1 . . ?
C9 C18 H18 120.1 . . ?
C12 C19 C18 120.39(16) . . ?
C12 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C17 C20 C21 117.15(13) . . ?
C17 C20 H20 121.4 . . ?
C21 C20 H20 121.4 . . ?
C22 C21 C20 121.11(13) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 120.54(14) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C16 C23 C22 118.58(13) . . ?
C16 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C7 N1 C17 110.71(12) . . ?
C7 N1 C8 124.13(12) . . ?
C17 N1 C8 124.70(12) . . ?
C2 O1 C1 117.86(11) . . ?
C3 O2 C13 116.31(11) . . ?
C14 O3 H3A 107.6(12) . . ?
C6 O4 H4A 106.5(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 O2 -1.84(19) . . . . ?
C15 C2 C3 O2 177.68(14) . . . . ?
O1 C2 C3 C4 178.12(13) . . . . ?
C15 C2 C3 C4 -2.4(2) . . . . ?
O2 C3 C4 C5 -179.00(14) . . . . ?
C2 C3 C4 C5 1.1(2) . . . . ?
C3 C4 C5 C14 1.3(2) . . . . ?
C3 C4 C5 C6 -175.34(13) . . . . ?
C14 C5 C6 O4 -56.72(16) . . . . ?
C4 C5 C6 O4 119.83(14) . . . . ?
C14 C5 C6 C16 176.05(13) . . . . ?
C4 C5 C6 C16 -7.40(19) . . . . ?
C14 C5 C6 C7 64.62(16) . . . . ?
C4 C5 C6 C7 -118.83(14) . . . . ?
O4 C6 C7 O5 47.65(18) . . . . ?
C16 C6 C7 O5 170.22(14) . . . . ?
C5 C6 C7 O5 -69.29(17) . . . . ?
O4 C6 C7 N1 -132.59(12) . . . . ?
C16 C6 C7 N1 -10.02(13) . . . . ?
C5 C6 C7 N1 110.47(12) . . . . ?
N1 C8 C9 C10 56.75(19) . . . . ?
N1 C8 C9 C18 -125.58(16) . . . . ?
C18 C9 C10 C11 0.1(3) . . . . ?
C8 C9 C10 C11 177.78(15) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C11 C12 C19 -0.2(3) . . . . ?
C4 C5 C14 O3 179.03(14) . . . . ?
C6 C5 C14 O3 -4.3(2) . . . . ?
C4 C5 C14 C15 -2.3(2) . . . . ?
C6 C5 C14 C15 174.34(14) . . . . ?
O1 C2 C15 C14 -179.20(14) . . . . ?
C3 C2 C15 C14 1.3(2) . . . . ?
O3 C14 C15 C2 179.81(13) . . . . ?
C5 C14 C15 C2 1.0(2) . . . . ?
O4 C6 C16 C23 -48.95(19) . . . . ?
C5 C6 C16 C23 73.72(18) . . . . ?
C7 C6 C16 C23 -170.33(14) . . . . ?
O4 C6 C16 C17 128.68(12) . . . . ?
C5 C6 C16 C17 -108.66(13) . . . . ?
C7 C6 C16 C17 7.29(14) . . . . ?
C23 C16 C17 C20 -2.3(2) . . . . ?
C6 C16 C17 C20 179.75(12) . . . . ?
C23 C16 C17 N1 175.51(12) . . . . ?
C6 C16 C17 N1 -2.41(15) . . . . ?
C10 C9 C18 C19 -0.1(3) . . . . ?
C8 C9 C18 C19 -177.84(16) . . . . ?
C11 C12 C19 C18 0.2(3) . . . . ?
C9 C18 C19 C12 0.0(3) . . . . ?
C16 C17 C20 C21 1.1(2) . . . . ?
N1 C17 C20 C21 -176.30(14) . . . . ?
C17 C20 C21 C22 1.0(2) . . . . ?
C20 C21 C22 C23 -2.0(2) . . . . ?
C17 C16 C23 C22 1.3(2) . . . . ?
C6 C16 C23 C22 178.74(13) . . . . ?
C21 C22 C23 C16 0.8(2) . . . . ?
O5 C7 N1 C17 -170.86(14) . . . . ?
C6 C7 N1 C17 9.38(14) . . . . ?
O5 C7 N1 C8 1.6(2) . . . . ?
C6 C7 N1 C8 -178.15(12) . . . . ?
C20 C17 N1 C7 173.10(14) . . . . ?
C16 C17 N1 C7 -4.59(15) . . . . ?
C20 C17 N1 C8 0.7(2) . . . . ?
C16 C17 N1 C8 -177.01(12) . . . . ?
C9 C8 N1 C7 -95.92(15) . . . . ?
C9 C8 N1 C17 75.51(17) . . . . ?
C15 C2 O1 C1 -3.7(2) . . . . ?
C3 C2 O1 C1 175.77(14) . . . . ?
C4 C3 O2 C13 -2.1(2) . . . . ?
C2 C3 O2 C13 177.87(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.045
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Absolute Ethanol'
_database_code_depnum_ccdc_archive 'CCDC 1022904'
